6-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 324875
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: N12[C@H](C(=O)N(CC1=O)C)C[C@H](n1c(=O)c3c(nc(c(c3)C#N)OC)cc1)C2
• Canonical SMILES: COc1nc2ccn(c(=O)c2cc1C#N)[C@H]1C[C@@H]2N(C1)C(=O)CN(C2=O)C
• InChI: InChI=1S/C18H17N5O4/c1-21-9-15(24)23-8-11(6-14(23)18(21)26)22-4-3-13-12(17(22)25)5-10(7-19)16(20-13)27-2/h3-5,11,14H,6,8-9H2,1-2H3/t11-,14-/m0/s1
• InChIKey: NFXHMNUPILXWBA-FZMZJTMJSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(7S,8aS)-2-methyl-1,4-dioxo-octahydropyrrolo[1,2-a]piperazin-7-yl]-2-methoxy-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-[(7S,8aS)-2-methyl-1,4-dioxo-tetrahydro-3H-pyrrolo[1,2-a]piperazin-7-yl]-2-methoxy-5-oxo-1,6-naphthyridine-3-carbonitrile
• 别名: 2-methoxy-6-[(7S,8aS)-2-methyl-1,4-dioxooctahydropyrrolo[1,2-a]pyrazin-7-yl]-5-oxo-5,6-dihydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.017313
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.91780424
• LogD (pH = 7.4): -0.91780424
• Log P: -0.9178042
• 摩尔折射率: 93.9701 cm^3
• 极化性: 35.231365 Å^3
• 极化表面积: 106.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.18
• LOG S: -3.3
• 极化表面积: 108.53 Å^2
• 可自由旋转的化学键: 2